[(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-methoxybenzoate
Internal ID | 2579d6ff-30fe-4bf1-9b6d-752273d06e75 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-methoxybenzoate |
SMILES (Canonical) | CC1C(C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)OC(=O)C8=CC=C(C=C8)OC)O)O)C)C=O)O)C=C(C)C |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C8=CC=C(C=C8)OC)O)O)C)C=O)O)C=C(C)C |
InChI | InChI=1S/C47H66O15/c1-22(2)17-30-23(3)35-33(59-43(30)55)19-32-29-12-9-26-18-28(13-15-46(26,5)31(29)14-16-47(32,35)21-49)58-45-41(37(51)36(50)34(20-48)60-45)62-44-39(53)38(52)40(24(4)57-44)61-42(54)25-7-10-27(56-6)11-8-25/h7-11,17,21,23-24,28-41,43-45,48,50-53,55H,12-16,18-20H2,1-6H3/t23-,24+,28+,29-,30-,31+,32+,33+,34-,35+,36-,37+,38+,39-,40+,41-,43-,44+,45-,46+,47-/m1/s1 |
InChI Key | MQJWTCCWRJYVPR-XUHGNDJGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H66O15 |
Molecular Weight | 871.00 g/mol |
Exact Mass | 870.44017139 g/mol |
Topological Polar Surface Area (TPSA) | 220.00 Ų |
XlogP | 3.80 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.34% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.31% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.23% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.89% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.38% | 95.89% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.25% | 91.07% |
CHEMBL4208 | P20618 | Proteasome component C5 | 90.91% | 90.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.40% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.62% | 91.19% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.57% | 94.97% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 89.18% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.65% | 89.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.58% | 92.94% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.47% | 99.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.35% | 96.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.17% | 94.00% |
CHEMBL5028 | O14672 | ADAM10 | 83.93% | 97.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.62% | 91.24% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.57% | 92.50% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.47% | 97.53% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.04% | 94.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.91% | 85.14% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.84% | 87.67% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.22% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Ornithogalum saundersiae |
PubChem | 10463340 |
LOTUS | LTS0063162 |
wikiData | Q105170063 |